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| SMILES: | O=C(NC1CCc2c1cccc2)C1CCCN(C1)c1nccnc1 |
| InChI: | InChI=1/C19H22N4O/c24-19(22-17-8-7-14-4-1-2-6-16(14)17)15-5-3-11-23(13-15)18-12-20-9-10-21-18/h1-2,4,6,9-10,12,15,17H,3,5,7-8,11,13H2,(H,22,24)/t15-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.412 g/mol | logS: -1.74224 | SlogP: 2.59217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139562 | Sterimol/B1: 2.8691 | Sterimol/B2: 3.92466 | Sterimol/B3: 5.82874 | |||
| Sterimol/B4: 7.16235 | Sterimol/L: 14.308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.591 | Positive charged surface: 435.385 | Negative charged surface: 148.206 | Volume: 322.25 | |||
| Hydrophobic surface: 516.578 | Hydrophilic surface: 67.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.